NaN Results with &BS

[Henrique Junior]

Dear CP2K group,

Trying to perform a broken symmetry in a structure with two Cu(II) centers, 
as I have understood from here [1] (S Ling) and here [2] (Marcella) there 
is a scaling factor = 2 to take into consideration when setting my &ALPHA 
and &BETA channels. Copper is [Ar] 3d10 4s1 and since I want to get Cu(II) 
my goal is [Ar] 3d9 (with one unpaired electron).

Taking into account the scaling factor: 


&KIND Cu1

ELEMENT Cu

BASIS_SET DZVP-MOLOPT-SR-GTH

POTENTIAL GTH-PBE-q11

&BS

&ALPHA

NEL -1 8 *(because (10 + 8)/2 = 9 and I want 3d9, unpaired e- spin up) * 

L 0 2

N 4 3

&END

&BETA

NEL -1 -10 *(because (10 - 10)/2 = 0 and I want 3d0, no e-) * 

L 0 2

N 4 3

&END

&END

&END KIND

&KIND Cu2

ELEMENT Cu

BASIS_SET DZVP-MOLOPT-SR-GTH

POTENTIAL GTH-PBE-q11

&BS

&ALPHA

NEL -1 -10 *(because (10 - 10)/2 = 0 and I want 3d0, no e-) * 

L 0 2

N 4 3

&END

&BETA

NEL -1 8 *(because (10 + 8)/2 = 9 and I want 3d9, unpaired e- spin down)*

L 0 2

N 4 3

&END

&END

&END KIND


The results (attached) is a myriad of NaNs and 0.000000000

Any ideas will be very much appreciated.


[1] - 
https://groups.google.com/forum/#!searchin/cp2k/Broken$20symmetry/cp2k/ghhbtIxUzKk/uhwgb5PMTsgJ

[2] - 
https://groups.google.com/forum/#!searchin/cp2k/$26BS$20Marci/cp2k/8fTVlCEjSME/iUem9cK1-McJ
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